5-acetyl-4-hydroxy-2-nitrobenzonitrile

C9H6N2O4 — CID 171024033

IUPAC5-acetyl-4-hydroxy-2-nitrobenzonitrile
SMILESCC(=O)c1cc(C#N)c([N+](=O)[O-])cc1O
InChIInChI=1S/C9H6N2O4/c1-5(12)7-2-6(4-10)8(11(14)15)3-9(7)13/h2-3,13H,1H3
InChIKeyKNSBJOJPJZJWRA-UHFFFAOYSA-N
MW206.16 g/mol
LogP1.37
Rot. Bonds2

About 5-acetyl-4-hydroxy-2-nitrobenzonitrile

5-acetyl-4-hydroxy-2-nitrobenzonitrile (PubChem CID 171024033) has the molecular formula C9H6N2O4 and a molecular weight of 206.16 g/mol. Its IUPAC name is 5-acetyl-4-hydroxy-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-acetyl-4-hydroxy-2-nitrobenzonitrile
PubChem CID171024033
Molecular FormulaC9H6N2O4
Molecular Weight206.16 g/mol
Exact Mass206.03
IUPAC Name5-acetyl-4-hydroxy-2-nitrobenzonitrile
SMILESCC(=O)c1cc(C#N)c([N+](=O)[O-])cc1O
InChIInChI=1S/C9H6N2O4/c1-5(12)7-2-6(4-10)8(11(14)15)3-9(7)13/h2-3,13H,1H3
InChIKeyKNSBJOJPJZJWRA-UHFFFAOYSA-N
XLogP1.37
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-5-ethyl-2-nitrobenzonitrile
CID 131596674
5-acetyl-2-chloro-4-nitrobenzonitrile
CID 171005197
5-acetyl-2-amino-4-hydroxybenzonitrile
CID 2786704
5-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131301576
5-acetyl-2-formyl-4-nitrobenzonitrile
CID 171018588
4-acetyl-2-amino-5-nitrobenzonitrile
CID 171014111
5-acetyl-2-amino-3-nitrobenzonitrile
CID 171013852
2-acetyl-4-methoxy-5-nitrobenzonitrile
CID 131302585
2,4-dihydroxy-5-nitrobenzonitrile
CID 112719946
2-(bromomethyl)-5-cyano-4-nitrobenzoic acid
CID 131620243
4-cyano-2-fluoro-5-nitrobenzoic acid
CID 45073549
4-acetyl-5-hydroxy-2-(trifluoromethyl)benzonitrile
CID 171019981

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-hydroxy-2-nitrobenzonitrile?
The IUPAC name of 5-acetyl-4-hydroxy-2-nitrobenzonitrile (CID 171024033) is 5-acetyl-4-hydroxy-2-nitrobenzonitrile.
What is the SMILES notation for 5-acetyl-4-hydroxy-2-nitrobenzonitrile?
The canonical SMILES for 5-acetyl-4-hydroxy-2-nitrobenzonitrile is CC(=O)c1cc(C#N)c([N+](=O)[O-])cc1O.
What is the InChIKey of 5-acetyl-4-hydroxy-2-nitrobenzonitrile?
The InChIKey is KNSBJOJPJZJWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O4/c1-5(12)7-2-6(4-10)8(11(14)15)3-9(7)13/h2-3,13H,1H3.
What are the key properties of 5-acetyl-4-hydroxy-2-nitrobenzonitrile?
5-acetyl-4-hydroxy-2-nitrobenzonitrile has a molecular weight of 206.16 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-hydroxy-2-nitrobenzonitrile is sourced from PubChem (CID 171024033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).